ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate

C18H22N2O4 — CID 2742465

IUPACethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-6-24-17(21)15-11-16(18(3,4)5)19(12(15)2)13-7-9-14(10-8-13)20(22)23/h7-11H,6H2,1-5H3
InChIKeyXHOXUMSFVWKUCY-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.17
Rot. Bonds4

About ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate

ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 2742465) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID2742465
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-6-24-17(21)15-11-16(18(3,4)5)19(12(15)2)13-7-9-14(10-8-13)20(22)23/h7-11H,6H2,1-5H3
InChIKeyXHOXUMSFVWKUCY-UHFFFAOYSA-N
XLogP4.17
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
CID 4577330
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 158306004
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate (CID 2742465) is ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is XHOXUMSFVWKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-24-17(21)15-11-16(18(3,4)5)19(12(15)2)13-7-9-14(10-8-13)20(22)23/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate?
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).